descriptions

README.md

@@ -11,4 +11,21 @@ license: apache-2.0
 short_description: ' demo of OrbMol '
 ---
 
-Check out the configuration reference at https://huggingface.co/docs/hub/spaces-config-reference
+This repo houses the orb-v3 models demo. The repo is heavily inspired by the FAIR Chemistry UMA project (https://huggingface.co/spaces/facebook/fairchem_uma_demo
+).
+
+1. Try examples to see how orb-v3 works across molecules and materials
+
+2. Explore how orb-v3 tasks can be applied to different structures
+
+3. Try the orb-v3 models with your own structures!
+
+This repo hosts 3 different Orb-v3 models:
+
+- Orbmol-conservative
+- Orbmol-direct
+- OMat-conservative
+
+These are only a subset of all the available Orb models, if you want to try more of them go to https://github.com/orbital-materials/orb-models.
+
+If you want  to know more about the models go to https://orbitalmaterials.com or read the paper at https://arxiv.org/abs/2504.06231.

app.py

@@ -159,6 +159,42 @@ def relax_wrapper(structure_file, task_name, steps, fmax, charge, spin, relax_ce
 # ==== UI ====
 with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol Demo") as demo:
     with gr.Tabs():
+        with gr.Tab("Home"):
+            gr.Image("logo_color_text.png",
+                     show_share_button=False,
+                     show_download_button=False,
+                     show_label=False,
+                     show_fullscreen_button=False,)
+            gr.Markdown("# OrbMol — Quantum-Accurate Molecular Predictions")
+            gr.Markdown("Welcome to the OrbMol demo! Use the tabs above to access different functionalities:")
+            gr.Markdown("1. **Single Point Energy**: Calculate energies and forces for a given molecular structure.")
+            gr.Markdown("2. **Molecular Dynamics**: Run MD simulations using OrbMol-trained potentials.")
+            gr.Markdown("3. **Relaxation / Optimization**: Optimize molecular structures to their minimum-energy configurations.")
+            gr.Markdown("Supported file formats: `.xyz`, `.pdb`, `.cif`, `.traj`, `.mol`, `.sdf`.")
+
+            gr.Markdown("## Pretrained Models")
+            gr.Markdown("**OMol** and **OMol-Direct**")
+            gr.Markdown("- **Training dataset**: OMol25 (>100M calculations on small molecules, biomolecules, metal complexes, and electrolytes).")
+            gr.Markdown("- **Level of theory**: wB97M-V/def2-TZVPD with non-local dispersion; solvation treated explicitly.")
+            gr.Markdown("- **Inputs**: total charge & spin multiplicity.")
+            gr.Markdown("- **Applications**: biology, organic chemistry, protein folding, small-molecule drugs, organic liquids, homogeneous catalysis.")
+            gr.Markdown("- **Caveats**: trained only on aperiodic systems → periodic/inorganic cases may not work well.")
+            gr.Markdown("- **Difference**: OMol enforces energy–force consistency; OMol-Direct relaxes this for efficiency.")
+
+            gr.Markdown("**OMat**")
+            gr.Markdown("- **Training dataset**: OMat24 (>100M inorganic calculations, from Materials Project, Alexandria, and far-from-equilibrium samples).")
+            gr.Markdown("- **Level of theory**: PBE/PBE+U with Materials Project settings; VASP 54 pseudopotentials; no dispersion.")
+            gr.Markdown("- **Inputs**: No support for spin and charge. Spin polarization included but magnetic state cannot be selected.")
+            gr.Markdown("- **Applications**: inorganic discovery, photovoltaics, alloys, superconductors, electronic/optical materials.")
+            gr.Markdown("- **Caveats**: magnetic effects may be incompletely captured.")
+
+            gr.Markdown("## Technical Foundation")
+            gr.Markdown("All models are based on the **Orb-v3 architecture**, the latest generation of Orb universal interatomic potentials, combining transferability with quantum-level accuracy.")
+
+            gr.Markdown("## Resources & Support")
+            gr.Markdown("-  [Orb-v3 paper](https://arxiv.org/abs/2504.06231)")
+            gr.Markdown("-  [Orb-Models GitHub repository](https://github.com/orbital-materials/orb-models)")
+            gr.Markdown("-  For issues/questions, please open a GitHub issue or contact the developers.")
         # -------- SPE --------
         with gr.Tab("Single Point Energy"):
             with gr.Row():